3-hexoxy-N,N,2-triphenylaniline

C30H31NO — CID 174676393

IUPAC3-hexoxy-N,N,2-triphenylaniline
SMILESCCCCCCOc1cccc(N(c2ccccc2)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H31NO/c1-2-3-4-14-24-32-29-23-15-22-28(30(29)25-16-8-5-9-17-25)31(26-18-10-6-11-19-26)27-20-12-7-13-21-27/h5-13,15-23H,2-4,14,24H2,1H3
InChIKeySSFGAYZDCWPZFT-UHFFFAOYSA-N
MW421.58 g/mol
LogP8.78
Rot. Bonds10

About 3-hexoxy-N,N,2-triphenylaniline

3-hexoxy-N,N,2-triphenylaniline (PubChem CID 174676393) has the molecular formula C30H31NO and a molecular weight of 421.58 g/mol. Its IUPAC name is 3-hexoxy-N,N,2-triphenylaniline.

Molecular Properties

Compound Name3-hexoxy-N,N,2-triphenylaniline
PubChem CID174676393
Molecular FormulaC30H31NO
Molecular Weight421.58 g/mol
Exact Mass421.24
IUPAC Name3-hexoxy-N,N,2-triphenylaniline
SMILESCCCCCCOc1cccc(N(c2ccccc2)c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C30H31NO/c1-2-3-4-14-24-32-29-23-15-22-28(30(29)25-16-8-5-9-17-25)31(26-18-10-6-11-19-26)27-20-12-7-13-21-27/h5-13,15-23H,2-4,14,24H2,1H3
InChIKeySSFGAYZDCWPZFT-UHFFFAOYSA-N
XLogP8.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethoxy-3-hexoxy-2-phenylbenzene
CID 141138385
boric acid;2-hexoxy-N,N-diphenylaniline
CID 174868149
1-heptoxy-2,3-diphenylbenzene
CID 91223664
2-butoxy-N,N-diphenylaniline
CID 154486534
2-phenyl-3-tridecoxybenzoic acid
CID 70434237
10-(3-heptoxy-2-phenylphenoxy)decane-1-sulfonic acid
CID 139975263
9-(2-phenyl-3-undecoxyphenoxy)nonane-1-sulfonic acid
CID 139975240
1-octadecoxy-2-phenylbenzene
CID 70983974
1-heptoxy-2-iodobenzene
CID 63530624
bis(1-iodo-3-octoxy-2-phenylbenzene);sulfuric acid;tetrafluoromethane
CID 173114282
2-phenyl-3-propoxyphenol
CID 155695054
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-N,N,2-triphenylaniline?
The IUPAC name of 3-hexoxy-N,N,2-triphenylaniline (CID 174676393) is 3-hexoxy-N,N,2-triphenylaniline.
What is the SMILES notation for 3-hexoxy-N,N,2-triphenylaniline?
The canonical SMILES for 3-hexoxy-N,N,2-triphenylaniline is CCCCCCOc1cccc(N(c2ccccc2)c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3-hexoxy-N,N,2-triphenylaniline?
The InChIKey is SSFGAYZDCWPZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO/c1-2-3-4-14-24-32-29-23-15-22-28(30(29)25-16-8-5-9-17-25)31(26-18-10-6-11-19-26)27-20-12-7-13-21-27/h5-13,15-23H,2-4,14,24H2,1H3.
What are the key properties of 3-hexoxy-N,N,2-triphenylaniline?
3-hexoxy-N,N,2-triphenylaniline has a molecular weight of 421.58 g/mol, XLogP of 8.78, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-N,N,2-triphenylaniline is sourced from PubChem (CID 174676393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).